N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JIQKHVFKXMEHDX-UHFFFAOYSA-N
Smiles CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(cc3)C(F)(F)F
InChI
InChI=1S/C23H22ClF3N4O2S/c1-12(2)28-21(32)20(15-6-8-16(9-7-15)23(25,26)27)31(17-10-5-13(3)18(24)11-17)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22ClF3N4O2S
Molecular Weight 510.96
AlogP 5.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 103.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 32-34

Cross References

Resources Reference
ChEMBL CHEMBL2229448
PubChem 46867508
CONTENTS